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Quantum Chemical Descriptors Based QSTR Study of Nitrobenzene Derivatives against Tetrahymena Pyriformis

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Author Affiliations

  • 1 Department of Chemistry, M.L.K. PG College, Balrampur, UP, INDIA
  • 2 Department of Chemistry, Kisan PG College, Bahraich, UP, INDIA

Res.J.chem.sci., Volume 4, Issue (2), Pages 29-37, February,18 (2014)

Abstract

Eight quantum chemical descriptors namely molecular weight, molar refractivity, HOMO energy, electronegativity, electron affinity, ionization potential, total energy and Log P of fifty four nitrobenzene derivatives have been calculated with the help of CAChe Pro of Fujitsu software using DFT methods and the semiemperical PM3 methods. Observed toxicities of all compounds are in terms of -log (IGC50), mM, which is the inverse logarithm of the concentration causing 50% growth inhibition of Tetrahymena pyriformis after 40 hours. These eight descriptors have been used in the development of QSTR models. The QSTR model developed from descriptors molecular weight, molar refractivity, electron affinity and total energy have very high predictive power and can be used to find out the toxicity of any new derivative of nitrobenzene. Reliable QSTR models have been obtained from single descriptors namely electron affinity and total energy. The quality of regression has been adjudged by correlation coefficient, cross validation coefficient and statistical parameters like standard error, standard error of estimate, p-value, t-value, degrees of freedom etc.

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